WebMO Job Summary

225166: C7H7Cl benzyl bromide (acetonitrile), Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Acetonitrile)
Method B3LYP
Stoichiometry C7H7Br
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -2845.1913261 Hartree
Dipole Moment 3.1941 Debye
Server class (226170)
CPU time 135.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.8957004 0.12994657791
b 0.6460377 0.02154949809
c 0.6072314 0.02025505925

Partial Charges

Atom Symbol Charge
1 C -0.495308  
2 C 1.021446  
3 C -0.452736  
4 C -0.138219  
5 C -0.082995  
6 C -0.138219  
7 C -0.452736  
8 H 0.110678  
9 H 0.109411  
10 H 0.109267  
11 H 0.109411  
12 H 0.110678  
13 Br -0.156448  
14 H 0.172886  
15 H 0.172886  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -482.80944
2 - 2 - -62.46385
3 - 2 - -56.28349
4 - 2 - -56.27981
5 - 2 - -56.27979
6 - 2 - -10.23488
7 - 2 - -10.19761
8 - 2 - -10.18542
9 - 2 - -10.18539
10 - 2 - -10.18426
11 - 2 - -10.18336
12 - 2 - -10.18319
13 - 2 - -8.68234
14 - 2 - -6.51286
15 - 2 - -6.50108
16 - 2 - -6.50099
17 - 2 - -2.62315
18 - 2 - -2.61984
19 - 2 - -2.61977
20 - 2 - -2.61043
21 - 2 - -2.61043
22 - 2 - -0.87729
23 - 2 - -0.81536
24 - 2 - -0.76066
25 - 2 - -0.7595
26 - 2 - -0.68057
27 - 2 - -0.62103
28 - 2 - -0.59692
29 - 2 - -0.52683
30 - 2 - -0.48632
31 - 2 - -0.47166
32 - 2 - -0.43551
33 - 2 - -0.43466
34 - 2 - -0.4223
35 - 2 - -0.41089
36 - 2 - -0.36821
37 - 2 - -0.36236
38 - 2 - -0.35554
39 - 2 - -0.29103
40 - 2 - -0.28795
41 - 2 - -0.26869
42 - 2 - -0.26149
43 - 0 - -0.05917
44 - 0 - -0.02586
45 - 0 - -0.00555
46 - 0 - 0.00317
47 - 0 - 0.0163
48 - 0 - 0.02409
49 - 0 - 0.04064
50 - 0 - 0.04254
51 - 0 - 0.04645
52 - 0 - 0.05036
53 - 0 - 0.06253
54 - 0 - 0.06704
55 - 0 - 0.0686
56 - 0 - 0.07354
57 - 0 - 0.07942
58 - 0 - 0.08807
59 - 0 - 0.09841
60 - 0 - 0.10591
61 - 0 - 0.12401
62 - 0 - 0.12757
63 - 0 - 0.13009
64 - 0 - 0.13706
65 - 0 - 0.1394
66 - 0 - 0.15238
67 - 0 - 0.15243
68 - 0 - 0.15752
69 - 0 - 0.16898
70 - 0 - 0.17065
71 - 0 - 0.18206
72 - 0 - 0.18438
73 - 0 - 0.19223
74 - 0 - 0.20162
75 - 0 - 0.20281
76 - 0 - 0.213
77 - 0 - 0.21422
78 - 0 - 0.21924
79 - 0 - 0.23039
80 - 0 - 0.23496
81 - 0 - 0.24413
82 - 0 - 0.24486
83 - 0 - 0.26448
84 - 0 - 0.26721
85 - 0 - 0.2749
86 - 0 - 0.28821
87 - 0 - 0.31446
88 - 0 - 0.31793
89 - 0 - 0.31863
90 - 0 - 0.32381
91 - 0 - 0.35309
92 - 0 - 0.36536
93 - 0 - 0.37597
94 - 0 - 0.37889
95 - 0 - 0.38901
96 - 0 - 0.41882
97 - 0 - 0.42656
98 - 0 - 0.43707
99 - 0 - 0.46525
100 - 0 - 0.4891
101 - 0 - 0.49561
102 - 0 - 0.50902
103 - 0 - 0.51522
104 - 0 - 0.51601
105 - 0 - 0.52219
106 - 0 - 0.53301
107 - 0 - 0.54037
108 - 0 - 0.54324
109 - 0 - 0.55076
110 - 0 - 0.56264
111 - 0 - 0.5986
112 - 0 - 0.60918
113 - 0 - 0.61121
114 - 0 - 0.62939
115 - 0 - 0.63459
116 - 0 - 0.63835
117 - 0 - 0.64071
118 - 0 - 0.64714
119 - 0 - 0.66114
120 - 0 - 0.6804
121 - 0 - 0.69353
122 - 0 - 0.69928
123 - 0 - 0.71
124 - 0 - 0.72189
125 - 0 - 0.72429
126 - 0 - 0.75976
127 - 0 - 0.77093
128 - 0 - 0.77199
129 - 0 - 0.78366
130 - 0 - 0.80124
131 - 0 - 0.80303
132 - 0 - 0.81158
133 - 0 - 0.81423
134 - 0 - 0.82661
135 - 0 - 0.83763
136 - 0 - 0.84747
137 - 0 - 0.86864
138 - 0 - 0.89415
139 - 0 - 0.95113
140 - 0 - 0.96427
141 - 0 - 0.97551
142 - 0 - 1.02213
143 - 0 - 1.03753
144 - 0 - 1.07903
145 - 0 - 1.0911
146 - 0 - 1.14436
147 - 0 - 1.16094
148 - 0 - 1.17984
149 - 0 - 1.2036
150 - 0 - 1.21585
151 - 0 - 1.24835
152 - 0 - 1.26919
153 - 0 - 1.29058
154 - 0 - 1.29124
155 - 0 - 1.31153
156 - 0 - 1.31903
157 - 0 - 1.33871
158 - 0 - 1.34421
159 - 0 - 1.35753
160 - 0 - 1.37758
161 - 0 - 1.38532
162 - 0 - 1.48809
163 - 0 - 1.50112
164 - 0 - 1.54148
165 - 0 - 1.55543
166 - 0 - 1.57082
167 - 0 - 1.58024
168 - 0 - 1.6027
169 - 0 - 1.66037
170 - 0 - 1.66972
171 - 0 - 1.6998
172 - 0 - 1.74495
173 - 0 - 1.77561
174 - 0 - 1.81899
175 - 0 - 1.86487
176 - 0 - 1.87197
177 - 0 - 1.89838
178 - 0 - 1.90415
179 - 0 - 1.91745
180 - 0 - 1.93809
181 - 0 - 1.98862
182 - 0 - 1.99943
183 - 0 - 2.00095
184 - 0 - 2.04859
185 - 0 - 2.09586
186 - 0 - 2.15741
187 - 0 - 2.17315
188 - 0 - 2.19355
189 - 0 - 2.21503
190 - 0 - 2.26456
191 - 0 - 2.2978
192 - 0 - 2.32835
193 - 0 - 2.33719
194 - 0 - 2.34057
195 - 0 - 2.45438
196 - 0 - 2.5871
197 - 0 - 2.6421
198 - 0 - 2.64923
199 - 0 - 2.66676
200 - 0 - 2.72917
201 - 0 - 2.73926
202 - 0 - 2.75076
203 - 0 - 2.76765
204 - 0 - 2.8067
205 - 0 - 2.81713
206 - 0 - 2.83397
207 - 0 - 2.83449
208 - 0 - 2.85358
209 - 0 - 2.85827
210 - 0 - 2.87486
211 - 0 - 2.95226
212 - 0 - 3.01749
213 - 0 - 3.01935
214 - 0 - 3.06444
215 - 0 - 3.08245
216 - 0 - 3.1067
217 - 0 - 3.14461
218 - 0 - 3.16053
219 - 0 - 3.16098
220 - 0 - 3.23282
221 - 0 - 3.25134
222 - 0 - 3.28055
223 - 0 - 3.29044
224 - 0 - 3.29659
225 - 0 - 3.29975
226 - 0 - 3.34474
227 - 0 - 3.38263
228 - 0 - 3.40148
229 - 0 - 3.41277
230 - 0 - 3.43523
231 - 0 - 3.46117
232 - 0 - 3.48929
233 - 0 - 3.50322
234 - 0 - 3.51572
235 - 0 - 3.54403
236 - 0 - 3.57612
237 - 0 - 3.58448
238 - 0 - 3.59332
239 - 0 - 3.615
240 - 0 - 3.63025
241 - 0 - 3.63774
242 - 0 - 3.69255
243 - 0 - 3.74211
244 - 0 - 3.74231
245 - 0 - 3.76115
246 - 0 - 3.8149
247 - 0 - 3.82939
248 - 0 - 3.86465
249 - 0 - 3.88604
250 - 0 - 3.91642
251 - 0 - 3.92493
252 - 0 - 3.93914
253 - 0 - 3.9638
254 - 0 - 4.07376
255 - 0 - 4.07678
256 - 0 - 4.19031
257 - 0 - 4.26412
258 - 0 - 4.52885
259 - 0 - 4.57046
260 - 0 - 4.65366
261 - 0 - 4.81475
262 - 0 - 4.87797
263 - 0 - 5.28596
264 - 0 - 6.22634
265 - 0 - 6.23242
266 - 0 - 6.27889
267 - 0 - 6.28868
268 - 0 - 6.36423
269 - 0 - 6.83427
270 - 0 - 7.5934
271 - 0 - 7.59429
272 - 0 - 7.73304
273 - 0 - 23.63378
274 - 0 - 23.89603
275 - 0 - 23.99435
276 - 0 - 24.0368
277 - 0 - 24.08031
278 - 0 - 24.08702
279 - 0 - 24.13728
280 - 0 - 48.0622
281 - 0 - 289.80178
282 - 0 - 289.80268
283 - 0 - 289.96998102
284 - 0 - 999.9
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.37611  
2 C -0.09636  
3 C -0.18501  
4 C -0.20414  
5 C -0.19744  
6 C -0.20414  
7 C -0.18501  
8 H 0.21648  
9 H 0.21644  
10 H 0.21572  
11 H 0.21644  
12 H 0.21648  
13 Br -0.08832  
14 H 0.22748  
15 H 0.22748  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999016587 - -10.103607568
2 C1 Val(2S) 1.102321373 - -0.317390715
3 C1 Ryd(3S) 0.001095398 - 0.563357655
4 C1 Ryd(4S) 0.000712515 - 0.929902424
5 C1 Ryd(5S) 0.000004707 - 23.409596877
6 C1 Val(2p) 0.940330173 - -0.171238357
7 C1 Ryd(4p) 0.001154370 - 0.584763001
8 C1 Ryd(3p) 0.000835440 - 0.500224938
9 C1 Ryd(5p) 0.000067749 - 2.664971145
10 C1 Val(2p) 1.071999025 - -0.127781878
11 C1 Ryd(3p) 0.002450600 - 0.471607698
12 C1 Ryd(4p) 0.000519594 - 0.583519042
13 C1 Ryd(5p) 0.000133390 - 3.214843196
14 C1 Val(2p) 1.239182085 - -0.124676383
15 C1 Ryd(4p) 0.005054928 - 0.593558587
16 C1 Ryd(3p) 0.000370909 - 0.556850256
17 C1 Ryd(5p) 0.000083951 - 3.192984869
18 C1 Ryd(3d) 0.001765431 - 1.049252800
19 C1 Ryd(4d) 0.000133799 - 3.272673932
20 C1 Ryd(3d) 0.002090834 - 1.138633753
21 C1 Ryd(4d) 0.000107213 - 3.366935856
22 C1 Ryd(3d) 0.000792652 - 1.208317120
23 C1 Ryd(4d) 0.000179204 - 3.489883899
24 C1 Ryd(3d) 0.002790796 - 1.331368771
25 C1 Ryd(4d) 0.000096862 - 3.549428518
26 C1 Ryd(3d) 0.002654566 - 1.209181840
27 C1 Ryd(4d) 0.000168392 - 3.450624502
28 C2 Cor(1S) 1.998983177 - -10.047770398
29 C2 Val(2S) 0.884913592 - -0.154420118
30 C2 Ryd(3S) 0.000656216 - 1.063317248
31 C2 Ryd(4S) 0.000301627 - 1.434417927
32 C2 Ryd(5S) 0.000010988 - 21.351891025
33 C2 Val(2p) 1.023271962 - -0.118619380
34 C2 Ryd(4p) 0.002464309 - 0.538224279
35 C2 Ryd(3p) 0.000357436 - 0.522745128
36 C2 Ryd(5p) 0.000078370 - 2.680754837
37 C2 Val(2p) 1.069427899 - -0.087989289
38 C2 Ryd(4p) 0.006126056 - 1.132159957
39 C2 Ryd(3p) 0.000535816 - 0.741718635
40 C2 Ryd(5p) 0.000157780 - 3.492994565
41 C2 Val(2p) 1.099077528 - -0.075875874
42 C2 Ryd(4p) 0.003666331 - 0.905052856
43 C2 Ryd(3p) 0.000530787 - 0.671250171
44 C2 Ryd(5p) 0.000199838 - 3.571733388
45 C2 Ryd(3d) 0.000340085 - 1.108675209
46 C2 Ryd(4d) 0.000163737 - 3.482226206
47 C2 Ryd(3d) 0.000094241 - 1.151223372
48 C2 Ryd(4d) 0.000280367 - 3.447442129
49 C2 Ryd(3d) 0.000697811 - 1.830217585
50 C2 Ryd(4d) 0.000913891 - 3.791426900
51 C2 Ryd(3d) 0.000942739 - 1.535490411
52 C2 Ryd(4d) 0.000216975 - 3.652710407
53 C2 Ryd(3d) 0.001207550 - 2.135172620
54 C2 Ryd(4d) 0.000739864 - 3.616686533
55 C3 Cor(1S) 1.999040686 - -10.035057343
56 C3 Val(2S) 0.942507097 - -0.166578074
57 C3 Ryd(4S) 0.001427528 - 0.955793741
58 C3 Ryd(3S) 0.000131506 - 0.755450846
59 C3 Ryd(5S) 0.000014877 - 21.856066536
60 C3 Val(2p) 0.981892229 - -0.117984766
61 C3 Ryd(4p) 0.001121572 - 0.519359470
62 C3 Ryd(3p) 0.000411043 - 0.342801585
63 C3 Ryd(5p) 0.000030884 - 2.788350513
64 C3 Val(2p) 1.096692693 - -0.062348732
65 C3 Ryd(4p) 0.005123414 - 0.982658206
66 C3 Ryd(3p) 0.000473049 - 0.479722269
67 C3 Ryd(5p) 0.000166799 - 3.470166523
68 C3 Val(2p) 1.145001554 - -0.061699009
69 C3 Ryd(4p) 0.005532584 - 1.006525268
70 C3 Ryd(3p) 0.000315060 - 0.428742167
71 C3 Ryd(5p) 0.000110162 - 3.443138004
72 C3 Ryd(3d) 0.000245178 - 1.396292140
73 C3 Ryd(4d) 0.000130328 - 3.026141001
74 C3 Ryd(3d) 0.000308362 - 1.359799286
75 C3 Ryd(4d) 0.000055632 - 2.996374709
76 C3 Ryd(3d) 0.000858743 - 2.106033751
77 C3 Ryd(4d) 0.000823826 - 3.592424605
78 C3 Ryd(3d) 0.001200958 - 2.041845924
79 C3 Ryd(4d) 0.000086523 - 3.397821176
80 C3 Ryd(3d) 0.000961602 - 1.882210036
81 C3 Ryd(4d) 0.000350506 - 3.488868961
82 C4 Cor(1S) 1.999154161 - -10.036339035
83 C4 Val(2S) 0.953137987 - -0.174613720
84 C4 Ryd(4S) 0.001309444 - 1.216259058
85 C4 Ryd(3S) 0.000120757 - 1.164892640
86 C4 Ryd(5S) 0.000003296 - 21.027583441
87 C4 Val(2p) 0.991688881 - -0.117045659
88 C4 Ryd(4p) 0.001093437 - 0.509214401
89 C4 Ryd(3p) 0.000310945 - 0.316980639
90 C4 Ryd(5p) 0.000020155 - 2.744706740
91 C4 Val(2p) 1.088703103 - -0.056881670
92 C4 Ryd(4p) 0.005099550 - 0.894188785
93 C4 Ryd(3p) 0.000346842 - 0.471917965
94 C4 Ryd(5p) 0.000179104 - 3.395508071
95 C4 Val(2p) 1.151092980 - -0.062164360
96 C4 Ryd(4p) 0.006606220 - 1.037324474
97 C4 Ryd(3p) 0.000253838 - 0.372584871
98 C4 Ryd(5p) 0.000101715 - 3.430434194
99 C4 Ryd(3d) 0.000224450 - 1.460824785
100 C4 Ryd(4d) 0.000118344 - 2.975800021
101 C4 Ryd(3d) 0.000313182 - 1.403259770
102 C4 Ryd(4d) 0.000059646 - 2.915532163
103 C4 Ryd(3d) 0.000766073 - 2.214944796
104 C4 Ryd(4d) 0.000710277 - 3.540480550
105 C4 Ryd(3d) 0.001252890 - 2.085711217
106 C4 Ryd(4d) 0.000155284 - 3.323344844
107 C4 Ryd(3d) 0.000870657 - 1.926055845
108 C4 Ryd(4d) 0.000443062 - 3.420729593
109 C5 Cor(1S) 1.999151688 - -10.037236277
110 C5 Val(2S) 0.955699483 - -0.175924069
111 C5 Ryd(4S) 0.001228063 - 1.025376488
112 C5 Ryd(3S) 0.000112177 - 0.972094513
113 C5 Ryd(5S) 0.000010385 - 21.558699862
114 C5 Val(2p) 0.983749545 - -0.117042777
115 C5 Ryd(4p) 0.001217047 - 0.505264074
116 C5 Ryd(3p) 0.000306914 - 0.312694696
117 C5 Ryd(5p) 0.000019683 - 2.742549419
118 C5 Val(2p) 1.177564457 - -0.061844641
119 C5 Ryd(4p) 0.006814066 - 1.082884863
120 C5 Ryd(3p) 0.000254525 - 0.393184595
121 C5 Ryd(5p) 0.000053727 - 3.448083867
122 C5 Val(2p) 1.061020438 - -0.056336253
123 C5 Ryd(4p) 0.004648371 - 0.786391969
124 C5 Ryd(3p) 0.000488990 - 0.492416195
125 C5 Ryd(5p) 0.000208614 - 3.401024763
126 C5 Ryd(3d) 0.000372175 - 1.427113827
127 C5 Ryd(4d) 0.000035417 - 2.836655765
128 C5 Ryd(3d) 0.000175002 - 1.530407066
129 C5 Ryd(4d) 0.000128179 - 2.944840495
130 C5 Ryd(3d) 0.000809181 - 2.094810487
131 C5 Ryd(4d) 0.000379844 - 3.432798303
132 C5 Ryd(3d) 0.001011245 - 1.726476262
133 C5 Ryd(4d) 0.000337131 - 3.226872595
134 C5 Ryd(3d) 0.001071600 - 2.472882944
135 C5 Ryd(4d) 0.000569874 - 3.472229481
136 C6 Cor(1S) 1.999154161 - -10.036339035
137 C6 Val(2S) 0.953137987 - -0.174613720
138 C6 Ryd(4S) 0.001309444 - 1.216259066
139 C6 Ryd(3S) 0.000120757 - 1.164892885
140 C6 Ryd(5S) 0.000003296 - 21.027583189
141 C6 Val(2p) 0.991688881 - -0.117045659
142 C6 Ryd(4p) 0.001093437 - 0.509214401
143 C6 Ryd(3p) 0.000310945 - 0.316980639
144 C6 Ryd(5p) 0.000020155 - 2.744706740
145 C6 Val(2p) 1.088703103 - -0.056881670
146 C6 Ryd(4p) 0.005099550 - 0.894188785
147 C6 Ryd(3p) 0.000346842 - 0.471917966
148 C6 Ryd(5p) 0.000179104 - 3.395508070
149 C6 Val(2p) 1.151092980 - -0.062164360
150 C6 Ryd(4p) 0.006606220 - 1.037324474
151 C6 Ryd(3p) 0.000253838 - 0.372584871
152 C6 Ryd(5p) 0.000101715 - 3.430434194
153 C6 Ryd(3d) 0.000224450 - 1.460824785
154 C6 Ryd(4d) 0.000118344 - 2.975800022
155 C6 Ryd(3d) 0.000313182 - 1.403259770
156 C6 Ryd(4d) 0.000059646 - 2.915532163
157 C6 Ryd(3d) 0.000766073 - 2.214944796
158 C6 Ryd(4d) 0.000710277 - 3.540480550
159 C6 Ryd(3d) 0.001252890 - 2.085711217
160 C6 Ryd(4d) 0.000155284 - 3.323344844
161 C6 Ryd(3d) 0.000870657 - 1.926055845
162 C6 Ryd(4d) 0.000443062 - 3.420729593
163 C7 Cor(1S) 1.999040686 - -10.035057343
164 C7 Val(2S) 0.942507097 - -0.166578074
165 C7 Ryd(4S) 0.001427528 - 0.955793724
166 C7 Ryd(3S) 0.000131506 - 0.755450853
167 C7 Ryd(5S) 0.000014877 - 21.856066546
168 C7 Val(2p) 0.981892229 - -0.117984766
169 C7 Ryd(4p) 0.001121572 - 0.519359470
170 C7 Ryd(3p) 0.000411043 - 0.342801586
171 C7 Ryd(5p) 0.000030884 - 2.788350513
172 C7 Val(2p) 1.096692693 - -0.062348732
173 C7 Ryd(4p) 0.005123414 - 0.982658206
174 C7 Ryd(3p) 0.000473049 - 0.479722269
175 C7 Ryd(5p) 0.000166799 - 3.470166524
176 C7 Val(2p) 1.145001554 - -0.061699009
177 C7 Ryd(4p) 0.005532584 - 1.006525268
178 C7 Ryd(3p) 0.000315060 - 0.428742166
179 C7 Ryd(5p) 0.000110162 - 3.443138005
180 C7 Ryd(3d) 0.000245178 - 1.396292140
181 C7 Ryd(4d) 0.000130328 - 3.026141001
182 C7 Ryd(3d) 0.000308362 - 1.359799285
183 C7 Ryd(4d) 0.000055632 - 2.996374709
184 C7 Ryd(3d) 0.000858743 - 2.106033751
185 C7 Ryd(4d) 0.000823826 - 3.592424605
186 C7 Ryd(3d) 0.001200958 - 2.041845924
187 C7 Ryd(4d) 0.000086523 - 3.397821176
188 C7 Ryd(3d) 0.000961602 - 1.882210036
189 C7 Ryd(4d) 0.000350506 - 3.488868961
190 H8 Val(1S) 0.781970706 - 0.047895741
191 H8 Ryd(2S) 0.000765635 - 1.267292119
192 H8 Ryd(3S) 0.000133326 - 1.803694243
193 H8 Ryd(2p) 0.000175323 - 1.935879996
194 H8 Ryd(2p) 0.000137443 - 2.656257303
195 H8 Ryd(2p) 0.000336223 - 2.830962862
196 H9 Val(1S) 0.782204810 - 0.050481129
197 H9 Ryd(2S) 0.000548782 - 1.055061962
198 H9 Ryd(3S) 0.000157206 - 1.983938192
199 H9 Ryd(2p) 0.000191199 - 1.916446119
200 H9 Ryd(2p) 0.000134660 - 2.643325602
201 H9 Ryd(2p) 0.000321592 - 2.801369048
202 H10 Val(1S) 0.783085881 - 0.051272386
203 H10 Ryd(2S) 0.000398690 - 1.041076789
204 H10 Ryd(3S) 0.000155986 - 2.004899608
205 H10 Ryd(2p) 0.000190682 - 1.914377788
206 H10 Ryd(2p) 0.000398476 - 2.889826330
207 H10 Ryd(2p) 0.000048718 - 2.547227941
208 H11 Val(1S) 0.782204810 - 0.050481129
209 H11 Ryd(2S) 0.000548782 - 1.055061961
210 H11 Ryd(3S) 0.000157206 - 1.983938193
211 H11 Ryd(2p) 0.000191199 - 1.916446119
212 H11 Ryd(2p) 0.000134660 - 2.643325602
213 H11 Ryd(2p) 0.000321592 - 2.801369048
214 H12 Val(1S) 0.781970706 - 0.047895741
215 H12 Ryd(2S) 0.000765635 - 1.267292118
216 H12 Ryd(3S) 0.000133326 - 1.803694244
217 H12 Ryd(2p) 0.000175323 - 1.935879996
218 H12 Ryd(2p) 0.000137443 - 2.656257303
219 H12 Ryd(2p) 0.000336223 - 2.830962862
220 Br13 Cor(1S) 1.999999998 - -481.519736074
221 Br13 Cor(2S) 1.999999925 - -60.762691951
222 Br13 Cor(3S) 1.999888168 - -11.364442774
223 Br13 Val(4S) 1.908580302 - -0.995321696
224 Br13 Ryd(5S) 0.000605524 - 0.289117391
225 Br13 Ryd(6S) 0.000308736 - 1.106402200
226 Br13 Ryd(7S) 0.000003665 - 14.818496798
227 Br13 Ryd(8S) 0.000000058 - 95.140556176
228 Br13 Ryd(9S) 0.000000000 - 965.143959195
229 Br13 Cor(2p) 1.999999875 - -56.056611556
230 Br13 Cor(3p) 1.999932729 - -6.729803062
231 Br13 Val(4p) 1.317325402 - -0.256544251
232 Br13 Ryd(6p) 0.001849890 - 0.497608099
233 Br13 Ryd(5p) 0.000177152 - 0.353392320
234 Br13 Ryd(7p) 0.000008478 - 3.739351850
235 Br13 Ryd(8p) 0.000001195 - 10.879102448
236 Br13 Ryd(9p) 0.000000004 - 284.837428122
237 Br13 Cor(2p) 1.999999939 - -56.054156244
238 Br13 Cor(3p) 1.999983215 - -6.723201806
239 Br13 Val(4p) 1.865399793 - -0.289686581
240 Br13 Ryd(6p) 0.000667457 - 0.492769224
241 Br13 Ryd(5p) 0.000064941 - 0.380793335
242 Br13 Ryd(7p) 0.000007898 - 3.475578274
243 Br13 Ryd(8p) 0.000000874 - 10.958818184
244 Br13 Ryd(9p) 0.000000002 - 284.835006253
245 Br13 Cor(2p) 1.999999951 - -56.053596699
246 Br13 Cor(3p) 1.999988559 - -6.721643012
247 Br13 Val(4p) 1.986388052 - -0.296448152
248 Br13 Ryd(6p) 0.000531617 - 0.417334258
249 Br13 Ryd(5p) 0.000146876 - 0.391517705
250 Br13 Ryd(7p) 0.000004190 - 3.316348754
251 Br13 Ryd(8p) 0.000000557 - 10.985934071
252 Br13 Ryd(9p) 0.000000001 - 284.834518220
253 Br13 Cor(3d) 1.999894721 - -2.619672585
254 Br13 Ryd(4d) 0.002185881 - 0.790688432
255 Br13 Ryd(5d) 0.000020259 - 2.270942278
256 Br13 Ryd(6d) 0.000000617 - 5.874242878
257 Br13 Cor(3d) 1.999960577 - -2.618256943
258 Br13 Ryd(4d) 0.001063747 - 0.717028206
259 Br13 Ryd(5d) 0.000007763 - 2.229552092
260 Br13 Ryd(6d) 0.000000858 - 5.848942942
261 Br13 Cor(3d) 1.999973259 - -2.611804823
262 Br13 Ryd(4d) 0.000116138 - 0.538559163
263 Br13 Ryd(5d) 0.000023862 - 2.124639816
264 Br13 Ryd(6d) 0.000000322 - 5.873952715
265 Br13 Cor(3d) 1.999883873 - -2.619667736
266 Br13 Ryd(4d) 0.002104097 - 0.849028242
267 Br13 Ryd(5d) 0.000026243 - 2.268965328
268 Br13 Ryd(6d) 0.000001705 - 5.871676576
269 Br13 Cor(3d) 1.999922567 - -2.613421526
270 Br13 Ryd(4d) 0.001251636 - 0.632348678
271 Br13 Ryd(5d) 0.000016292 - 2.169782683
272 Br13 Ryd(6d) 0.000000469 - 5.882008629
273 H14 Val(1S) 0.770622738 - 0.031026183
274 H14 Ryd(2S) 0.001130941 - 0.649582697
275 H14 Ryd(3S) 0.000153485 - 2.198833111
276 H14 Ryd(2p) 0.000209907 - 2.090014027
277 H14 Ryd(2p) 0.000141879 - 2.241066216
278 H14 Ryd(2p) 0.000260628 - 2.538530995
279 H15 Val(1S) 0.770622738 - 0.031026183
280 H15 Ryd(2S) 0.001130941 - 0.649582697
281 H15 Ryd(3S) 0.000153485 - 2.198833111
282 H15 Ryd(2p) 0.000209907 - 2.090014027
283 H15 Ryd(2p) 0.000141879 - 2.241066216
284 H15 Ryd(2p) 0.000260628 - 2.538530995

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(34.19%)p1.92(65.66%)d0.00(0.16%) 0.992321060 - -0.128340156
2 BD(1)C2(C1) 2s(31.09%)p2.21(68.85%)d0.00(0.05%) 1.015580302 - -0.134972920
3 BD(1)C1(Br13) 1s(14.40%)p5.92(85.23%)d0.03(0.37%) 0.919000529 - -0.244649171
4 BD(1)Br13(C1) 13s(10.19%)p8.77(89.41%)d0.04(0.40%) 1.117024522 - -0.286894836
5 BD(1)C1(H14) 1s(25.72%)p2.88(74.17%)d0.00(0.11%) 1.226586285 - -0.175930349
6 BD(1)H14(C1) 14s(99.97%)p0.00(0.03%) 0.770876812 - 0.033678345
7 BD(1)C1(H15) 1s(25.72%)p2.88(74.17%)d0.00(0.11%) 1.226586285 - -0.175930349
8 BD(1)H15(C1) 15s(99.97%)p0.00(0.03%) 0.770876812 - 0.033678345
9 BD(1)C2(C3) 2s(34.40%)p1.91(65.53%)d0.00(0.07%) 1.020102735 - -0.086122151
10 BD(1)C3(C2) 3s(35.61%)p1.80(64.28%)d0.00(0.11%) 0.978187179 - -0.060830125
11 BD(1)C2(C7) 2s(34.38%)p1.91(65.55%)d0.00(0.07%) 1.020145777 - -0.086140348
12 BD(1)C7(C2) 7s(35.61%)p1.81(64.28%)d0.00(0.11%) 0.978225006 - -0.060840089
13 BD(2)C2(C7) 2s(0.02%)p99.99(99.96%)d1.06(0.02%) 1.023770848 - -0.119010481
14 BD(2)C7(C2) 7s(0.01%)p1.00(99.96%)d0.00(0.03%) 0.982542149 - -0.118071330
15 BD(1)C3(C4) 3s(35.81%)p1.79(64.08%)d0.00(0.11%) 1.002328825 - -0.072626911
16 BD(1)C4(C3) 4s(35.66%)p1.80(64.22%)d0.00(0.11%) 0.990877275 - -0.066358978
17 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.982626511 - -0.118472825
18 BD(2)C4(C3) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.992600179 - -0.117867436
19 BD(1)C3(H12) 3s(28.44%)p2.51(71.52%)d0.00(0.04%) 1.209983972 - -0.140082025
20 BD(1)H12(C3) 12s(99.96%)p0.00(0.04%) 0.782331230 - 0.050352219
21 BD(1)C4(C5) 4s(35.65%)p1.80(64.23%)d0.00(0.11%) 0.999367368 - -0.071058427
22 BD(1)C5(C4) 5s(35.60%)p1.81(64.29%)d0.00(0.11%) 0.996099545 - -0.069137430
23 BD(1)C4(H11) 4s(28.56%)p2.50(71.39%)d0.00(0.05%) 1.210270345 - -0.137774844
24 BD(1)H11(C4) 11s(99.96%)p0.00(0.04%) 0.782552571 - 0.052585070
25 BD(1)C5(C6) 5s(35.60%)p1.81(64.29%)d0.00(0.11%) 0.996099996 - -0.069137573
26 BD(1)C6(C5) 6s(35.65%)p1.80(64.23%)d0.00(0.11%) 0.999367357 - -0.071058556
27 BD(2)C5(C6) 5s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.984736146 - -0.118071701
28 BD(2)C6(C5) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.992595091 - -0.117889514
29 BD(1)C5(H10) 5s(28.68%)p2.49(71.28%)d0.00(0.05%) 1.209583526 - -0.137016497
30 BD(1)H10(C5) 10s(99.96%)p0.00(0.04%) 0.783433939 - 0.053283176
31 BD(1)C6(C7) 6s(35.66%)p1.80(64.22%)d0.00(0.11%) 0.990876370 - -0.066359022
32 BD(1)C7(C6) 7s(35.81%)p1.79(64.08%)d0.00(0.11%) 1.002327811 - -0.072625650
33 BD(1)C6(H9) 6s(28.56%)p2.50(71.39%)d0.00(0.05%) 1.210269868 - -0.137775329
34 BD(1)H9(C6) 9s(99.96%)p0.00(0.04%) 0.782552571 - 0.052585070
35 BD(1)C7(H8) 7s(28.44%)p2.51(71.52%)d0.00(0.04%) 1.209983955 - -0.140080373
36 BD(1)H8(C7) 8s(99.96%)p0.00(0.04%) 0.782331230 - 0.050352219
37 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999014011 - -10.103541519
38 CR(1)C2 s(100.00%)p0.00(0.00%) 1.998982505 - -10.047840842
39 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999043558 - -10.035354957
40 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999156691 - -10.036585161
41 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999154214 - -10.037502189
42 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999156694 - -10.036585188
43 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999043558 - -10.035353852
44 CR(1)Br13 s(100.00%) 1.999999998 - -481.519735932
45 CR(2)Br13 s(100.00%) 1.999999925 - -60.762689839
46 CR(3)Br13 s(100.00%)p0.00(0.00%) 1.999887713 - -11.364569465
47 CR(4)Br13 s(0.00%)p1.00(100.00%) 1.999999875 - -56.056611244
48 CR(5)Br13 s(0.00%)p1.00(100.00%) 1.999932503 - -6.729752123
49 CR(6)Br13 s(0.00%)p1.00(100.00%) 1.999999939 - -56.054156162
50 CR(7)Br13 s(0.00%)p1.00(100.00%) 1.999983200 - -6.723181943
51 CR(8)Br13 s(0.00%)p1.00(100.00%) 1.999999951 - -56.053596709
52 CR(9)Br13 s(0.00%)p1.00(100.00%) 1.999988536 - -6.721662661
53 CR(10)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999894601 - -2.619672660
54 CR(11)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999960466 - -2.618257141
55 CR(12)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999973247 - -2.611804853
56 CR(13)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999885485 - -2.619668288
57 CR(14)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999922490 - -2.613421537
58 LP(1)Br13 s(86.66%)p0.15(13.33%)d0.00(0.01%) 1.998128954 - -0.926325510
59 LP(2)Br13 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.986805604 - -0.296556834
60 LP(3)Br13 s(3.15%)p30.77(96.84%)d0.00(0.01%) 1.982691456 - -0.318725076
61 RY*(1)C1 s(0.00%)p1.00(93.43%)d0.07(6.57%) 0.005142681 - 0.587160089
62 RY*(2)C1 s(5.47%)p11.01(60.23%)d6.27(34.30%) 0.002656354 - 0.675024058
63 RY*(3)C1 s(7.97%)p5.36(42.70%)d6.19(49.33%) 0.001800975 - 0.890927146
64 RY*(4)C1 s(0.00%)p1.00(9.74%)d9.27(90.26%) 0.001346142 - 1.107608965
65 RY*(5)C1 s(19.68%)p3.22(63.29%)d0.86(17.02%) 0.000749910 - 0.894531317
66 RY*(6)C1 s(0.00%)p1.00(41.84%)d1.39(58.16%) 0.000282844 - 0.925355094
67 RY*(7)C1 s(34.74%)p0.76(26.25%)d1.12(39.01%) 0.000273107 - 1.690657067
68 RY*(8)C1 s(9.39%)p5.05(47.42%)d4.60(43.19%) 0.000125820 - 1.502584067
69 RY*(9)C1 s(2.15%)p39.29(84.53%)d6.19(13.32%) 0.000095298 - 0.693879913
70 RY*(10)C1 s(44.22%)p0.56(24.59%)d0.71(31.19%) 0.000036172 - 1.173472163
71 RY*(11)C1 s(28.00%)p0.78(21.81%)d1.79(50.19%) 0.000033635 - 1.209859638
72 RY*(12)C1 s(0.00%)p1.00(83.25%)d0.20(16.75%) 0.000009163 - 3.099686208
73 RY*(13)C1 s(4.70%)p3.22(15.11%)d17.07(80.19%) 0.000001946 - 2.738702190
74 RY*(14)C1 s(0.97%)p5.44(5.28%)d96.53(93.75%) 0.000002710 - 3.150870351
75 RY*(15)C1 s(97.14%)p0.02(1.82%)d0.01(1.04%) 0.000001164 - 22.704341773
76 RY*(16)C1 s(0.00%)p1.00(0.35%)d99.99(99.65%) 0.000005836 - 3.453183859
77 RY*(17)C1 s(9.96%)p6.81(67.86%)d2.23(22.18%) 0.000007562 - 2.473805781
78 RY*(18)C1 s(0.00%)p1.00(4.00%)d23.99(96.00%) 0.000006704 - 3.457074590
79 RY*(19)C1 s(2.52%)p38.44(96.76%)d0.29(0.72%) 0.000003708 - 2.623076937
80 RY*(20)C1 s(25.74%)p1.56(40.08%)d1.33(34.18%) 0.000009566 - 1.069656710
81 RY*(21)C1 s(0.00%)p1.00(67.52%)d0.48(32.48%) 0.000010146 - 0.913511722
82 RY*(22)C1 s(7.32%)p0.40(2.91%)d12.26(89.77%) 0.000002930 - 3.281207682
83 RY*(1)C2 s(3.43%)p26.14(89.70%)d2.00(6.87%) 0.006665915 - 1.229734265
84 RY*(2)C2 s(0.00%)p1.00(91.90%)d0.09(8.10%) 0.003851420 - 1.109026903
85 RY*(3)C2 s(6.70%)p10.44(69.91%)d3.49(23.40%) 0.003417797 - 0.877589359
86 RY*(4)C2 s(0.00%)p1.00(47.73%)d1.10(52.27%) 0.001113520 - 2.446374597
87 RY*(5)C2 s(24.93%)p0.66(16.56%)d2.35(58.51%) 0.000895709 - 1.704349257
88 RY*(6)C2 s(6.04%)p1.04(6.26%)d14.51(87.70%) 0.000442195 - 2.558601982
89 RY*(7)C2 s(20.18%)p1.00(20.21%)d2.95(59.61%) 0.000389710 - 1.640513201
90 RY*(8)C2 s(4.32%)p9.86(42.57%)d12.30(53.12%) 0.000345274 - 1.669659266
91 RY*(9)C2 s(32.84%)p1.00(32.75%)d1.05(34.41%) 0.000203612 - 1.756337716
92 RY*(10)C2 s(28.68%)p0.45(12.94%)d2.04(58.38%) 0.000136538 - 3.501551968
93 RY*(11)C2 s(52.82%)p0.64(33.68%)d0.26(13.50%) 0.000088504 - 2.171255730
94 RY*(12)C2 s(0.00%)p1.00(34.27%)d1.92(65.73%) 0.000079098 - 2.244210364
95 RY*(13)C2 s(9.04%)p2.86(25.90%)d7.19(65.05%) 0.000061477 - 3.111992620
96 RY*(14)C2 s(0.00%)p1.00(58.46%)d0.71(41.54%) 0.000040109 - 3.169684201
97 RY*(15)C2 s(0.00%)p1.00(1.41%)d69.77(98.59%) 0.000004216 - 1.560189211
98 RY*(16)C2 s(3.94%)p20.01(78.84%)d4.37(17.22%) 0.000011742 - 1.022847767
99 RY*(17)C2 s(0.71%)p99.99(95.48%)d5.38(3.81%) 0.000004028 - 2.831307973
100 RY*(18)C2 s(95.81%)p0.01(0.83%)d0.04(3.35%) 0.000002572 - 19.113261935
101 RY*(19)C2 s(0.00%)p1.00(66.27%)d0.51(33.73%) 0.000009401 - 1.764349322
102 RY*(20)C2 s(1.39%)p2.59(3.60%)d68.30(95.01%) 0.000002070 - 3.451222169
103 RY*(21)C2 s(8.53%)p7.69(65.56%)d3.04(25.92%) 0.000008841 - 1.706610584
104 RY*(22)C2 s(0.74%)p7.09(5.25%)d99.99(94.01%) 0.000001056 - 3.206272678
105 RY*(1)C3 s(0.19%)p99.99(91.25%)d44.12(8.56%) 0.006239702 - 1.286033192
106 RY*(2)C3 s(2.95%)p32.36(95.41%)d0.56(1.64%) 0.002553947 - 1.147593259
107 RY*(3)C3 s(17.68%)p2.29(40.47%)d2.37(41.85%) 0.001118820 - 1.163785645
108 RY*(4)C3 s(28.40%)p1.67(47.49%)d0.85(24.11%) 0.001047210 - 0.843165252
109 RY*(5)C3 s(11.97%)p4.53(54.24%)d2.82(33.79%) 0.000594874 - 1.574580524
110 RY*(6)C3 s(0.50%)p4.01(1.99%)d99.99(97.51%) 0.000383514 - 2.811216644
111 RY*(7)C3 s(17.14%)p1.40(23.94%)d3.44(58.93%) 0.000303856 - 1.515847499
112 RY*(8)C3 s(17.78%)p3.15(55.95%)d1.48(26.27%) 0.000195190 - 1.630812472
113 RY*(9)C3 s(42.34%)p0.29(12.43%)d1.07(45.23%) 0.000167808 - 1.491107659
114 RY*(10)C3 s(18.74%)p1.75(32.71%)d2.59(48.54%) 0.000090556 - 2.119845958
115 RY*(11)C3 s(21.87%)p2.39(52.17%)d1.19(25.95%) 0.000051697 - 2.809471085
116 RY*(12)C3 s(6.65%)p11.25(74.89%)d2.77(18.45%) 0.000028208 - 3.324569555
117 RY*(13)C3 s(0.15%)p99.99(22.52%)d99.99(77.32%) 0.000026514 - 1.255018346
118 RY*(14)C3 s(4.68%)p4.72(22.09%)d15.66(73.24%) 0.000022783 - 2.715569655
119 RY*(15)C3 s(0.77%)p99.99(86.34%)d16.69(12.89%) 0.000005799 - 0.749207978
120 RY*(16)C3 s(0.09%)p11.26(0.98%)d99.99(98.93%) 0.000000585 - 3.278329621
121 RY*(17)C3 s(10.95%)p1.63(17.81%)d6.51(71.24%) 0.000005596 - 3.277576566
122 RY*(18)C3 s(0.02%)p99.99(91.81%)d99.99(8.17%) 0.000000823 - 2.604722395
123 RY*(19)C3 s(3.61%)p13.91(50.22%)d12.79(46.17%) 0.000002298 - 1.914128318
124 RY*(20)C3 s(1.65%)p2.23(3.68%)d57.21(94.66%) 0.000001712 - 3.383466733
125 RY*(21)C3 s(90.84%)p0.10(9.03%)d0.00(0.14%) 0.000001228 - 19.945838581
126 RY*(22)C3 s(1.16%)p10.90(12.70%)d73.94(86.13%) 0.000001632 - 1.458398699
127 RY*(1)C4 s(0.30%)p99.99(89.88%)d32.85(9.82%) 0.006581193 - 1.250766306
128 RY*(2)C4 s(0.26%)p99.99(99.48%)d0.96(0.25%) 0.002237295 - 1.328318671
129 RY*(3)C4 s(0.17%)p99.99(78.98%)d99.99(20.85%) 0.000839426 - 0.454227387
130 RY*(4)C4 s(55.80%)p0.11(5.99%)d0.68(38.21%) 0.000719568 - 1.706485853
131 RY*(5)C4 s(2.17%)p19.30(41.82%)d25.85(56.01%) 0.000565827 - 1.741350027
132 RY*(6)C4 s(0.39%)p2.39(0.93%)d99.99(98.69%) 0.000360319 - 3.008376984
133 RY*(7)C4 s(52.15%)p0.19(9.89%)d0.73(37.96%) 0.000230776 - 1.949184107
134 RY*(8)C4 s(15.88%)p0.29(4.60%)d5.01(79.52%) 0.000113421 - 1.907025317
135 RY*(9)C4 s(17.02%)p3.02(51.43%)d1.85(31.55%) 0.000059294 - 2.174296929
136 RY*(10)C4 s(22.32%)p2.90(64.78%)d0.58(12.90%) 0.000061133 - 1.607559159
137 RY*(11)C4 s(4.37%)p6.97(30.44%)d14.93(65.20%) 0.000036967 - 2.890760270
138 RY*(12)C4 s(5.53%)p8.69(48.06%)d8.39(46.41%) 0.000017153 - 2.430815378
139 RY*(13)C4 s(1.87%)p28.53(53.27%)d24.03(44.87%) 0.000002450 - 1.757779655
140 RY*(14)C4 s(1.53%)p6.34(9.72%)d57.91(88.75%) 0.000009401 - 1.402739385
141 RY*(15)C4 s(0.08%)p99.99(14.59%)d99.99(85.33%) 0.000003126 - 1.633282178
142 RY*(16)C4 s(0.03%)p67.43(2.15%)d99.99(97.81%) 0.000001064 - 2.716621124
143 RY*(17)C4 s(0.03%)p99.99(99.62%)d13.23(0.36%) 0.000001374 - 2.788961802
144 RY*(18)C4 s(0.72%)p99.99(96.43%)d3.98(2.85%) 0.000008037 - 0.439701034
145 RY*(19)C4 s(96.82%)p0.02(2.42%)d0.01(0.76%) 0.000000756 - 20.414200788
146 RY*(20)C4 s(5.35%)p1.03(5.52%)d16.67(89.13%) 0.000001128 - 3.197041605
147 RY*(21)C4 s(9.44%)p0.95(8.94%)d8.64(81.61%) 0.000009774 - 2.927094971
148 RY*(22)C4 s(7.90%)p10.29(81.24%)d1.38(10.86%) 0.000004942 - 2.104290334
149 RY*(1)C5 s(1.40%)p63.97(89.87%)d6.21(8.72%) 0.006360940 - 1.271037969
150 RY*(2)C5 s(0.00%)p1.00(99.55%)d0.00(0.45%) 0.002193107 - 1.341679858
151 RY*(3)C5 s(1.70%)p45.36(77.18%)d12.41(21.12%) 0.000913946 - 0.492141328
152 RY*(4)C5 s(42.26%)p0.11(4.77%)d1.25(52.97%) 0.000721777 - 1.720692993
153 RY*(5)C5 s(0.01%)p1.00(53.93%)d0.85(46.07%) 0.000706844 - 1.336796654
154 RY*(6)C5 s(0.00%)p1.00(0.29%)d99.99(99.71%) 0.000354925 - 3.034823573
155 RY*(7)C5 s(66.30%)p0.10(6.48%)d0.41(27.21%) 0.000189992 - 1.827887370
156 RY*(8)C5 s(35.07%)p0.13(4.43%)d1.73(60.51%) 0.000131430 - 1.359832941
157 RY*(9)C5 s(0.00%)p1.00(77.72%)d0.29(22.28%) 0.000070029 - 2.491089651
158 RY*(10)C5 s(13.03%)p5.23(68.17%)d1.44(18.81%) 0.000055878 - 2.982575597
159 RY*(11)C5 s(21.22%)p1.40(29.68%)d2.31(49.10%) 0.000027945 - 2.897784559
160 RY*(12)C5 s(0.00%)p1.00(23.66%)d3.23(76.34%) 0.000016624 - 3.177651397
161 RY*(13)C5 s(0.09%)p99.99(18.05%)d99.99(81.86%) 0.000000686 - 1.293631246
162 RY*(14)C5 s(0.02%)p99.99(2.52%)d99.99(97.46%) 0.000000129 - 2.922867590
163 RY*(15)C5 s(10.31%)p7.41(76.35%)d1.29(13.34%) 0.000001396 - 3.228500886
164 RY*(16)C5 s(0.00%)p1.00(0.18%)d99.99(99.82%) 0.000000878 - 1.434901787
165 RY*(17)C5 s(0.00%)p1.00(45.00%)d1.22(55.00%) 0.000007921 - 1.840487398
166 RY*(18)C5 s(0.01%)p99.99(99.72%)d17.37(0.26%) 0.000000085 - 2.783099505
167 RY*(19)C5 s(82.54%)p0.19(15.79%)d0.02(1.67%) 0.000000706 - 17.728124350
168 RY*(20)C5 s(8.05%)p0.32(2.58%)d11.09(89.36%) 0.000003710 - 3.311238297
169 RY*(21)C5 s(0.33%)p99.99(99.30%)d1.14(0.37%) 0.000004024 - 0.413420378
170 RY*(22)C5 s(17.78%)p0.28(4.96%)d4.35(77.26%) 0.000001424 - 2.977968578
171 RY*(1)C6 s(0.30%)p99.99(89.88%)d32.84(9.82%) 0.006581150 - 1.250776307
172 RY*(2)C6 s(0.26%)p99.99(99.48%)d0.96(0.25%) 0.002237214 - 1.328323756
173 RY*(3)C6 s(0.22%)p99.99(78.55%)d95.42(21.23%) 0.000844726 - 0.459186976
174 RY*(4)C6 s(55.73%)p0.11(6.06%)d0.69(38.21%) 0.000719434 - 1.704806138
175 RY*(5)C6 s(2.18%)p19.21(41.81%)d25.74(56.02%) 0.000565821 - 1.741635391
176 RY*(6)C6 s(0.44%)p2.92(1.28%)d99.99(98.28%) 0.000361910 - 3.002979581
177 RY*(7)C6 s(52.11%)p0.19(9.89%)d0.73(38.00%) 0.000230667 - 1.949359430
178 RY*(8)C6 s(15.90%)p0.29(4.60%)d5.00(79.50%) 0.000113415 - 1.906975527
179 RY*(9)C6 s(16.83%)p3.08(51.76%)d1.87(31.42%) 0.000059253 - 2.179206964
180 RY*(10)C6 s(22.48%)p2.87(64.51%)d0.58(13.01%) 0.000061153 - 1.603807950
181 RY*(11)C6 s(4.37%)p6.96(30.41%)d14.92(65.22%) 0.000036960 - 2.890907059
182 RY*(12)C6 s(5.56%)p8.64(48.03%)d8.35(46.42%) 0.000017207 - 2.430909166
183 RY*(13)C6 s(1.89%)p28.22(53.34%)d23.69(44.77%) 0.000002444 - 1.754900722
184 RY*(14)C6 s(1.50%)p6.24(9.35%)d59.48(89.15%) 0.000009202 - 1.413802873
185 RY*(15)C6 s(0.08%)p99.99(14.95%)d99.99(84.97%) 0.000003300 - 1.622709412
186 RY*(16)C6 s(0.03%)p69.77(2.15%)d99.99(97.82%) 0.000001066 - 2.716553646
187 RY*(17)C6 s(0.03%)p99.99(99.60%)d14.14(0.37%) 0.000001360 - 2.788508416
188 RY*(18)C6 s(0.72%)p99.99(96.47%)d3.90(2.81%) 0.000008107 - 0.439067956
189 RY*(19)C6 s(96.77%)p0.03(2.50%)d0.01(0.73%) 0.000000765 - 20.402622036
190 RY*(20)C6 s(5.08%)p1.20(6.09%)d17.50(88.83%) 0.000001122 - 3.214245403
191 RY*(21)C6 s(9.38%)p0.96(9.01%)d8.70(81.60%) 0.000009697 - 2.928159340
192 RY*(22)C6 s(8.26%)p9.74(80.48%)d1.36(11.26%) 0.000004928 - 2.101457979
193 RY*(1)C7 s(0.19%)p99.99(91.25%)d44.15(8.56%) 0.006239685 - 1.286048222
194 RY*(2)C7 s(2.96%)p32.18(95.39%)d0.55(1.64%) 0.002553614 - 1.147337973
195 RY*(3)C7 s(4.92%)p13.18(64.86%)d6.14(30.22%) 0.001143249 - 0.834960244
196 RY*(4)C7 s(40.75%)p0.55(22.56%)d0.90(36.69%) 0.001071355 - 1.219940264
197 RY*(5)C7 s(12.37%)p4.34(53.67%)d2.75(33.96%) 0.000598179 - 1.570613412
198 RY*(6)C7 s(0.23%)p11.18(2.61%)d99.99(97.16%) 0.000378745 - 2.785673514
199 RY*(7)C7 s(17.52%)p1.39(24.35%)d3.32(58.13%) 0.000305101 - 1.472372953
200 RY*(8)C7 s(17.58%)p3.19(56.02%)d1.50(26.40%) 0.000194836 - 1.640562576
201 RY*(9)C7 s(42.39%)p0.29(12.45%)d1.07(45.16%) 0.000167810 - 1.493266870
202 RY*(10)C7 s(18.75%)p1.74(32.69%)d2.59(48.56%) 0.000090513 - 2.124363024
203 RY*(11)C7 s(21.89%)p2.39(52.22%)d1.18(25.89%) 0.000051721 - 2.810328055
204 RY*(12)C7 s(7.28%)p11.88(86.45%)d0.86(6.27%) 0.000023158 - 3.070991370
205 RY*(13)C7 s(0.18%)p99.99(22.31%)d99.99(77.51%) 0.000026476 - 1.260118848
206 RY*(14)C7 s(4.02%)p2.67(10.72%)d21.20(85.25%) 0.000027795 - 2.970472356
207 RY*(15)C7 s(0.76%)p99.99(85.76%)d17.76(13.48%) 0.000006153 - 0.774003230
208 RY*(16)C7 s(0.09%)p14.66(1.36%)d99.99(98.55%) 0.000000621 - 3.279017707
209 RY*(17)C7 s(11.06%)p1.63(18.01%)d6.41(70.93%) 0.000005609 - 3.291674787
210 RY*(18)C7 s(0.02%)p99.99(91.53%)d99.99(8.45%) 0.000000780 - 2.597440105
211 RY*(19)C7 s(2.91%)p16.03(46.70%)d17.29(50.39%) 0.000002132 - 1.978491619
212 RY*(20)C7 s(2.09%)p3.79(7.91%)d43.08(90.00%) 0.000001583 - 3.213749458
213 RY*(21)C7 s(91.18%)p0.09(8.64%)d0.00(0.18%) 0.000001258 - 20.001265386
214 RY*(22)C7 s(0.97%)p13.07(12.70%)d88.88(86.33%) 0.000001542 - 1.477198113
215 RY*(1)H8 s(99.79%)p0.00(0.21%) 0.000768531 - 1.256640635
216 RY*(2)H8 s(6.12%)p15.33(93.88%) 0.000176584 - 1.951611547
217 RY*(3)H8 s(76.43%)p0.31(23.57%) 0.000151283 - 2.145784614
218 RY*(4)H8 s(3.65%)p26.36(96.35%) 0.000045302 - 2.584777304
219 RY*(5)H8 s(14.05%)p6.12(85.95%) 0.000045727 - 2.552815944
220 RY*(1)H9 s(98.92%)p0.01(1.08%) 0.000554596 - 1.125011452
221 RY*(2)H9 s(0.27%)p99.99(99.73%) 0.000191244 - 1.917090214
222 RY*(3)H9 s(91.16%)p0.10(8.84%) 0.000169256 - 2.156276968
223 RY*(4)H9 s(1.48%)p66.46(98.52%) 0.000047524 - 2.583510727
224 RY*(5)H9 s(8.21%)p11.18(91.79%) 0.000043058 - 2.616147619
225 RY*(1)H10 s(97.09%)p0.03(2.91%) 0.000409448 - 1.182651984
226 RY*(2)H10 s(0.17%)p99.99(99.83%) 0.000190726 - 1.914673990
227 RY*(3)H10 s(94.27%)p0.06(5.73%) 0.000164440 - 2.140132817
228 RY*(4)H10 s(0.00%)p1.00(100.00%) 0.000048718 - 2.547227941
229 RY*(5)H10 s(8.51%)p10.75(91.49%) 0.000031162 - 2.610710933
230 RY*(1)H11 s(98.92%)p0.01(1.08%) 0.000554596 - 1.125011451
231 RY*(2)H11 s(0.27%)p99.99(99.73%) 0.000191244 - 1.917090214
232 RY*(3)H11 s(91.16%)p0.10(8.84%) 0.000169256 - 2.156276967
233 RY*(4)H11 s(1.48%)p66.46(98.52%) 0.000047524 - 2.583510728
234 RY*(5)H11 s(8.21%)p11.18(91.79%) 0.000043058 - 2.616147620
235 RY*(1)H12 s(99.79%)p0.00(0.21%) 0.000768531 - 1.256640635
236 RY*(2)H12 s(6.12%)p15.33(93.88%) 0.000176584 - 1.951611548
237 RY*(3)H12 s(76.43%)p0.31(23.57%) 0.000151283 - 2.145784611
238 RY*(4)H12 s(3.65%)p26.36(96.35%) 0.000045302 - 2.584777304
239 RY*(5)H12 s(14.05%)p6.12(85.95%) 0.000045727 - 2.552815946
240 RY*(1)Br13 s(23.95%)p1.21(28.88%)d1.97(47.18%) 0.001409763 - 0.507892373
241 RY*(2)Br13 s(0.00%)p1.00(26.05%)d2.84(73.95%) 0.001346668 - 0.600291953
242 RY*(3)Br13 s(21.81%)p1.26(27.51%)d2.32(50.68%) 0.001136568 - 0.618008939
243 RY*(4)Br13 s(30.22%)p1.79(54.02%)d0.52(15.76%) 0.000111833 - 0.399950110
244 RY*(5)Br13 s(0.00%)p1.00(36.23%)d1.76(63.77%) 0.000087281 - 0.446861938
245 RY*(6)Br13 s(2.17%)p32.18(69.74%)d12.96(28.09%) 0.000050169 - 1.143653574
246 RY*(7)Br13 s(0.00%)p1.00(56.34%)d0.78(43.66%) 0.000027511 - 0.556432597
247 RY*(8)Br13 s(8.92%)p9.12(81.40%)d1.08(9.67%) 0.000018225 - 1.248000413
248 RY*(9)Br13 s(0.00%)p1.00(68.00%)d0.47(32.00%) 0.000015043 - 0.723881689
249 RY*(10)Br13 s(2.50%)p22.40(55.94%)d16.65(41.56%) 0.000010221 - 0.711801023
250 RY*(11)Br13 s(99.81%)p0.00(0.17%)d0.00(0.02%) 0.000000027 - 95.567234455
251 RY*(12)Br13 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 965.143124253
252 RY*(13)Br13 s(1.01%)p97.72(98.80%)d0.18(0.19%) 0.000001260 - 3.326897078
253 RY*(14)Br13 s(0.15%)p99.99(99.78%)d0.55(0.08%) 0.000000365 - 11.041311703
254 RY*(15)Br13 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 284.835813064
255 RY*(16)Br13 s(97.76%)p0.02(1.94%)d0.00(0.31%) 0.000004776 - 1.101763691
256 RY*(17)Br13 s(96.24%)p0.04(3.44%)d0.00(0.33%) 0.000000522 - 13.851793752
257 RY*(18)Br13 s(0.00%)p1.00(98.73%)d0.01(1.27%) 0.000000454 - 3.441812374
258 RY*(19)Br13 s(0.00%)p1.00(99.90%)d0.00(0.10%) 0.000000085 - 10.951949137
259 RY*(20)Br13 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 284.831049940
260 RY*(21)Br13 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000002 - 284.771125638
261 RY*(22)Br13 s(1.04%)p6.90(7.21%)d87.82(91.75%) 0.000001013 - 2.119548601
262 RY*(23)Br13 s(0.05%)p2.79(0.15%)d99.99(99.80%) 0.000000166 - 5.843759037
263 RY*(24)Br13 s(2.58%)p37.13(95.92%)d0.58(1.50%) 0.000002954 - 3.596654442
264 RY*(25)Br13 s(0.00%)p1.00(11.63%)d7.60(88.37%) 0.000000628 - 1.876793254
265 RY*(26)Br13 s(0.00%)p1.00(0.06%)d99.99(99.94%) 0.000000096 - 5.915411832
266 RY*(27)Br13 s(0.27%)p99.99(99.25%)d1.80(0.48%) 0.000000660 - 10.657961295
267 RY*(28)Br13 s(0.00%)p1.00(2.81%)d34.60(97.19%) 0.000000647 - 2.018193203
268 RY*(29)Br13 s(0.00%)p1.00(0.27%)d99.99(99.73%) 0.000000110 - 5.915778593
269 RY*(30)Br13 s(1.90%)p35.29(66.89%)d16.47(31.21%) 0.000005002 - 0.472213610
270 RY*(31)Br13 s(0.81%)p1.49(1.20%)d99.99(97.99%) 0.000001692 - 2.207306494
271 RY*(32)Br13 s(0.05%)p7.36(0.39%)d99.99(99.56%) 0.000000249 - 5.819301851
272 RY*(33)Br13 s(8.55%)p0.70(5.96%)d10.00(85.49%) 0.000006470 - 0.582228889
273 RY*(34)Br13 s(0.19%)p7.48(1.41%)d99.99(98.40%) 0.000000828 - 2.121756766
274 RY*(35)Br13 s(0.02%)p18.35(0.45%)d99.99(99.52%) 0.000000150 - 5.859409316
275 RY*(1)H14 s(92.54%)p0.08(7.46%) 0.001222238 - 0.780530501
276 RY*(2)H14 s(68.50%)p0.46(31.50%) 0.000182696 - 2.330273014
277 RY*(3)H14 s(22.07%)p3.53(77.93%) 0.000116101 - 1.943920863
278 RY*(4)H14 s(7.30%)p12.70(92.70%) 0.000080366 - 2.101349326
279 RY*(5)H14 s(9.64%)p9.38(90.36%) 0.000041366 - 2.559301179
280 RY*(1)H15 s(92.54%)p0.08(7.46%) 0.001222238 - 0.780530501
281 RY*(2)H15 s(68.50%)p0.46(31.50%) 0.000182696 - 2.330273014
282 RY*(3)H15 s(22.07%)p3.53(77.93%) 0.000116101 - 1.943920864
283 RY*(4)H15 s(7.30%)p12.70(92.70%) 0.000080366 - 2.101349326
284 RY*(5)H15 s(9.64%)p9.38(90.36%) 0.000041366 - 2.559301179

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 393, 394 1.984111003 - -0.679922923
2 BD(1)C1-Br13 395, 396 1.975425867 - -0.550454082
3 BD(1)C1-H14 397, 398 1.984895055 - -0.538946213
4 BD(1)C1-H15 399, 400 1.984895055 - -0.538946213
5 BD(1)C2-C3 401, 402 1.972971489 - -0.703115781
6 BD(1)C2-C7 403, 404 1.973000594 - -0.703045167
7 BD(2)C2-C7 405, 406 1.639747511 - -0.259977961
8 BD(1)C3-C4 407, 408 1.978400386 - -0.705860184
9 BD(2)C3-C4 409, 410 1.660575625 - -0.259624412
10 BD(1)C3-H12 411, 412 1.978505164 - -0.520580735
11 BD(1)C4-C5 413, 414 1.979327519 - -0.704268665
12 BD(1)C4-H11 415, 416 1.979158180 - -0.519215791
13 BD(1)C5-C6 417, 418 1.979327683 - -0.704268291
14 BD(2)C5-C6 419, 420 1.649437267 - -0.258464819
15 BD(1)C5-H10 421, 422 1.979344163 - -0.519961923
16 BD(1)C6-C7 423, 424 1.978398469 - -0.705858364
17 BD(1)C6-H9 425, 426 1.979156701 - -0.519215504
18 BD(1)C7-H8 427, 428 1.978504798 - -0.520578831
19 CR(1)C1 429 1.999014011 - -10.103541519
20 CR(1)C2 430 1.998982505 - -10.047840842
21 CR(1)C3 431 1.999043558 - -10.035354957
22 CR(1)C4 432 1.999156691 - -10.036585161
23 CR(1)C5 433 1.999154214 - -10.037502189
24 CR(1)C6 434 1.999156694 - -10.036585188
25 CR(1)C7 435 1.999043558 - -10.035353852
26 CR(1)Br13 436 1.999999998 - -481.519735932
27 CR(2)Br13 437 1.999999925 - -60.762689839
28 CR(3)Br13 438 1.999887713 - -11.364569465
29 CR(4)Br13 439 1.999999875 - -56.056611244
30 CR(5)Br13 440 1.999932503 - -6.729752123
31 CR(6)Br13 441 1.999999939 - -56.054156162
32 CR(7)Br13 442 1.999983200 - -6.723181943
33 CR(8)Br13 443 1.999999951 - -56.053596709
34 CR(9)Br13 444 1.999988535 - -6.721662657
35 CR(10)Br13 445 1.999894601 - -2.619672660
36 CR(11)Br13 446 1.999960466 - -2.618257141
37 CR(12)Br13 447 1.999973247 - -2.611804853
38 CR(13)Br13 448 1.999885485 - -2.619668288
39 CR(14)Br13 449 1.999922490 - -2.613421537
40 LP(1)Br13 450 1.998128953 - -0.926325509
41 LP(2)Br13 451 1.986805603 - -0.296556833
42 LP(3)Br13 452 1.982691456 - -0.318725076
43 RY*(1)C1 453 0.005142681 - 0.587160089
44 RY*(2)C1 454 0.002656354 - 0.675024058
45 RY*(3)C1 455 0.001800975 - 0.890927146
46 RY*(4)C1 456 0.001346142 - 1.107608965
47 RY*(5)C1 457 0.000749910 - 0.894531317
48 RY*(6)C1 458 0.000282844 - 0.925355094
49 RY*(7)C1 459 0.000273107 - 1.690657067
50 RY*(8)C1 460 0.000125820 - 1.502584067
51 RY*(9)C1 461 0.000095298 - 0.693879913
52 RY*(10)C1 462 0.000036172 - 1.173472163
53 RY*(11)C1 463 0.000033635 - 1.209859638
54 RY*(12)C1 464 0.000009163 - 3.099686208
55 RY*(13)C1 465 0.000001946 - 2.738702190
56 RY*(14)C1 466 0.000002710 - 3.150870351
57 RY*(15)C1 467 0.000001164 - 22.704341772
58 RY*(16)C1 468 0.000005836 - 3.453183859
59 RY*(17)C1 469 0.000007562 - 2.473805781
60 RY*(18)C1 470 0.000006704 - 3.457074590
61 RY*(19)C1 471 0.000003708 - 2.623076937
62 RY*(20)C1 472 0.000009566 - 1.069656710
63 RY*(21)C1 473 0.000010146 - 0.913511722
64 RY*(22)C1 474 0.000002930 - 3.281207682
65 RY*(1)C2 475 0.006665915 - 1.229734265
66 RY*(2)C2 476 0.003851420 - 1.109026903
67 RY*(3)C2 477 0.003417797 - 0.877589359
68 RY*(4)C2 478 0.001113520 - 2.446374597
69 RY*(5)C2 479 0.000895709 - 1.704349257
70 RY*(6)C2 480 0.000442195 - 2.558601982
71 RY*(7)C2 481 0.000389710 - 1.640513201
72 RY*(8)C2 482 0.000345274 - 1.669659266
73 RY*(9)C2 483 0.000203612 - 1.756337716
74 RY*(10)C2 484 0.000136538 - 3.501551968
75 RY*(11)C2 485 0.000088504 - 2.171255730
76 RY*(12)C2 486 0.000079098 - 2.244210364
77 RY*(13)C2 487 0.000061477 - 3.111992620
78 RY*(14)C2 488 0.000040109 - 3.169684201
79 RY*(15)C2 489 0.000004216 - 1.560189211
80 RY*(16)C2 490 0.000011742 - 1.022847767
81 RY*(17)C2 491 0.000004028 - 2.831307973
82 RY*(18)C2 492 0.000002572 - 19.113261935
83 RY*(19)C2 493 0.000009401 - 1.764349322
84 RY*(20)C2 494 0.000002070 - 3.451222169
85 RY*(21)C2 495 0.000008841 - 1.706610584
86 RY*(22)C2 496 0.000001056 - 3.206272678
87 RY*(1)C3 497 0.006239702 - 1.286033192
88 RY*(2)C3 498 0.002553947 - 1.147593259
89 RY*(3)C3 499 0.001118820 - 1.163785645
90 RY*(4)C3 500 0.001047210 - 0.843165252
91 RY*(5)C3 501 0.000594874 - 1.574580524
92 RY*(6)C3 502 0.000383514 - 2.811216644
93 RY*(7)C3 503 0.000303856 - 1.515847499
94 RY*(8)C3 504 0.000195190 - 1.630812472
95 RY*(9)C3 505 0.000167808 - 1.491107659
96 RY*(10)C3 506 0.000090556 - 2.119845958
97 RY*(11)C3 507 0.000051697 - 2.809471085
98 RY*(12)C3 508 0.000028208 - 3.324569555
99 RY*(13)C3 509 0.000026514 - 1.255018346
100 RY*(14)C3 510 0.000022783 - 2.715569655
101 RY*(15)C3 511 0.000005799 - 0.749207978
102 RY*(16)C3 512 0.000000585 - 3.278329621
103 RY*(17)C3 513 0.000005596 - 3.277576566
104 RY*(18)C3 514 0.000000823 - 2.604722395
105 RY*(19)C3 515 0.000002298 - 1.914128318
106 RY*(20)C3 516 0.000001712 - 3.383466733
107 RY*(21)C3 517 0.000001228 - 19.945838581
108 RY*(22)C3 518 0.000001632 - 1.458398699
109 RY*(1)C4 519 0.006581193 - 1.250766306
110 RY*(2)C4 520 0.002237295 - 1.328318671
111 RY*(3)C4 521 0.000839426 - 0.454227387
112 RY*(4)C4 522 0.000719568 - 1.706485853
113 RY*(5)C4 523 0.000565827 - 1.741350027
114 RY*(6)C4 524 0.000360319 - 3.008376984
115 RY*(7)C4 525 0.000230776 - 1.949184107
116 RY*(8)C4 526 0.000113421 - 1.907025317
117 RY*(9)C4 527 0.000059294 - 2.174296929
118 RY*(10)C4 528 0.000061133 - 1.607559159
119 RY*(11)C4 529 0.000036967 - 2.890760270
120 RY*(12)C4 530 0.000017153 - 2.430815378
121 RY*(13)C4 531 0.000002450 - 1.757779655
122 RY*(14)C4 532 0.000009401 - 1.402739385
123 RY*(15)C4 533 0.000003126 - 1.633282178
124 RY*(16)C4 534 0.000001064 - 2.716621124
125 RY*(17)C4 535 0.000001374 - 2.788961802
126 RY*(18)C4 536 0.000008037 - 0.439701034
127 RY*(19)C4 537 0.000000756 - 20.414200788
128 RY*(20)C4 538 0.000001128 - 3.197041605
129 RY*(21)C4 539 0.000009774 - 2.927094971
130 RY*(22)C4 540 0.000004942 - 2.104290334
131 RY*(1)C5 541 0.006360940 - 1.271037969
132 RY*(2)C5 542 0.002193107 - 1.341679858
133 RY*(3)C5 543 0.000913946 - 0.492141328
134 RY*(4)C5 544 0.000721777 - 1.720692993
135 RY*(5)C5 545 0.000706844 - 1.336796654
136 RY*(6)C5 546 0.000354925 - 3.034823573
137 RY*(7)C5 547 0.000189992 - 1.827887370
138 RY*(8)C5 548 0.000131430 - 1.359832941
139 RY*(9)C5 549 0.000070029 - 2.491089651
140 RY*(10)C5 550 0.000055878 - 2.982575597
141 RY*(11)C5 551 0.000027945 - 2.897784559
142 RY*(12)C5 552 0.000016624 - 3.177651397
143 RY*(13)C5 553 0.000000686 - 1.293631246
144 RY*(14)C5 554 0.000000129 - 2.922867590
145 RY*(15)C5 555 0.000001396 - 3.228500886
146 RY*(16)C5 556 0.000000878 - 1.434901787
147 RY*(17)C5 557 0.000007921 - 1.840487398
148 RY*(18)C5 558 0.000000085 - 2.783099505
149 RY*(19)C5 559 0.000000706 - 17.728124350
150 RY*(20)C5 560 0.000003710 - 3.311238297
151 RY*(21)C5 561 0.000004024 - 0.413420378
152 RY*(22)C5 562 0.000001424 - 2.977968578
153 RY*(1)C6 563 0.006581150 - 1.250776307
154 RY*(2)C6 564 0.002237214 - 1.328323756
155 RY*(3)C6 565 0.000844726 - 0.459186976
156 RY*(4)C6 566 0.000719434 - 1.704806138
157 RY*(5)C6 567 0.000565821 - 1.741635391
158 RY*(6)C6 568 0.000361910 - 3.002979581
159 RY*(7)C6 569 0.000230667 - 1.949359430
160 RY*(8)C6 570 0.000113415 - 1.906975527
161 RY*(9)C6 571 0.000059253 - 2.179206964
162 RY*(10)C6 572 0.000061153 - 1.603807950
163 RY*(11)C6 573 0.000036960 - 2.890907059
164 RY*(12)C6 574 0.000017207 - 2.430909166
165 RY*(13)C6 575 0.000002444 - 1.754900722
166 RY*(14)C6 576 0.000009202 - 1.413802873
167 RY*(15)C6 577 0.000003300 - 1.622709412
168 RY*(16)C6 578 0.000001066 - 2.716553646
169 RY*(17)C6 579 0.000001360 - 2.788508416
170 RY*(18)C6 580 0.000008107 - 0.439067956
171 RY*(19)C6 581 0.000000765 - 20.402622036
172 RY*(20)C6 582 0.000001122 - 3.214245403
173 RY*(21)C6 583 0.000009697 - 2.928159340
174 RY*(22)C6 584 0.000004928 - 2.101457979
175 RY*(1)C7 585 0.006239685 - 1.286048222
176 RY*(2)C7 586 0.002553613 - 1.147337973
177 RY*(3)C7 587 0.001143249 - 0.834960244
178 RY*(4)C7 588 0.001071355 - 1.219940264
179 RY*(5)C7 589 0.000598179 - 1.570613412
180 RY*(6)C7 590 0.000378745 - 2.785673514
181 RY*(7)C7 591 0.000305101 - 1.472372953
182 RY*(8)C7 592 0.000194836 - 1.640562576
183 RY*(9)C7 593 0.000167810 - 1.493266870
184 RY*(10)C7 594 0.000090513 - 2.124363024
185 RY*(11)C7 595 0.000051721 - 2.810328055
186 RY*(12)C7 596 0.000023158 - 3.070991370
187 RY*(13)C7 597 0.000026476 - 1.260118848
188 RY*(14)C7 598 0.000027795 - 2.970472356
189 RY*(15)C7 599 0.000006153 - 0.774003230
190 RY*(16)C7 600 0.000000621 - 3.279017707
191 RY*(17)C7 601 0.000005609 - 3.291674787
192 RY*(18)C7 602 0.000000780 - 2.597440105
193 RY*(19)C7 603 0.000002132 - 1.978491619
194 RY*(20)C7 604 0.000001583 - 3.213749458
195 RY*(21)C7 605 0.000001258 - 20.001265386
196 RY*(22)C7 606 0.000001542 - 1.477198113
197 RY*(1)H8 607 0.000768531 - 1.256640635
198 RY*(2)H8 608 0.000176584 - 1.951611547
199 RY*(3)H8 609 0.000151283 - 2.145784614
200 RY*(4)H8 610 0.000045302 - 2.584777304
201 RY*(5)H8 611 0.000045727 - 2.552815944
202 RY*(1)H9 612 0.000554596 - 1.125011452
203 RY*(2)H9 613 0.000191244 - 1.917090214
204 RY*(3)H9 614 0.000169256 - 2.156276968
205 RY*(4)H9 615 0.000047524 - 2.583510727
206 RY*(5)H9 616 0.000043058 - 2.616147619
207 RY*(1)H10 617 0.000409448 - 1.182651984
208 RY*(2)H10 618 0.000190726 - 1.914673990
209 RY*(3)H10 619 0.000164440 - 2.140132817
210 RY*(4)H10 620 0.000048718 - 2.547227941
211 RY*(5)H10 621 0.000031162 - 2.610710933
212 RY*(1)H11 622 0.000554596 - 1.125011451
213 RY*(2)H11 623 0.000191244 - 1.917090214
214 RY*(3)H11 624 0.000169256 - 2.156276967
215 RY*(4)H11 625 0.000047524 - 2.583510728
216 RY*(5)H11 626 0.000043058 - 2.616147620
217 RY*(1)H12 627 0.000768531 - 1.256640635
218 RY*(2)H12 628 0.000176584 - 1.951611548
219 RY*(3)H12 629 0.000151283 - 2.145784611
220 RY*(4)H12 630 0.000045302 - 2.584777304
221 RY*(5)H12 631 0.000045727 - 2.552815946
222 RY*(1)Br13 632 0.001409763 - 0.507892373
223 RY*(2)Br13 633 0.001346668 - 0.600291953
224 RY*(3)Br13 634 0.001136568 - 0.618008939
225 RY*(4)Br13 635 0.000111833 - 0.399950110
226 RY*(5)Br13 636 0.000087281 - 0.446861938
227 RY*(6)Br13 637 0.000050169 - 1.143653574
228 RY*(7)Br13 638 0.000027511 - 0.556432597
229 RY*(8)Br13 639 0.000018225 - 1.248000413
230 RY*(9)Br13 640 0.000015043 - 0.723881689
231 RY*(10)Br13 641 0.000010221 - 0.711801023
232 RY*(11)Br13 642 0.000000027 - 95.567234455
233 RY*(12)Br13 643 0.000000000 - 965.143124253
234 RY*(13)Br13 644 0.000001260 - 3.326897078
235 RY*(14)Br13 645 0.000000365 - 11.041311703
236 RY*(15)Br13 646 0.000000001 - 284.835813064
237 RY*(16)Br13 647 0.000004776 - 1.101763691
238 RY*(17)Br13 648 0.000000522 - 13.851793752
239 RY*(18)Br13 649 0.000000454 - 3.441812374
240 RY*(19)Br13 650 0.000000085 - 10.951949137
241 RY*(20)Br13 651 0.000000001 - 284.831049940
242 RY*(21)Br13 652 0.000000002 - 284.771125638
243 RY*(22)Br13 653 0.000001013 - 2.119548601
244 RY*(23)Br13 654 0.000000166 - 5.843759037
245 RY*(24)Br13 655 0.000002954 - 3.596654442
246 RY*(25)Br13 656 0.000000628 - 1.876793254
247 RY*(26)Br13 657 0.000000096 - 5.915411832
248 RY*(27)Br13 658 0.000000660 - 10.657961295
249 RY*(28)Br13 659 0.000000647 - 2.018193203
250 RY*(29)Br13 660 0.000000110 - 5.915778593
251 RY*(30)Br13 661 0.000005002 - 0.472213610
252 RY*(31)Br13 662 0.000001692 - 2.207306494
253 RY*(32)Br13 663 0.000000249 - 5.819301851
254 RY*(33)Br13 664 0.000006470 - 0.582228889
255 RY*(34)Br13 665 0.000000828 - 2.121756766
256 RY*(35)Br13 666 0.000000150 - 5.859409316
257 RY*(1)H14 667 0.001222238 - 0.780530501
258 RY*(2)H14 668 0.000182696 - 2.330273014
259 RY*(3)H14 669 0.000116101 - 1.943920863
260 RY*(4)H14 670 0.000080366 - 2.101349326
261 RY*(5)H14 671 0.000041366 - 2.559301179
262 RY*(1)H15 672 0.001222238 - 0.780530501
263 RY*(2)H15 673 0.000182696 - 2.330273014
264 RY*(3)H15 674 0.000116101 - 1.943920864
265 RY*(4)H15 675 0.000080366 - 2.101349326
266 RY*(5)H15 676 0.000041366 - 2.559301179
267 BD*(1)C1-C2 0.023790359 - 0.416609847
268 BD*(1)C1-Br13 0.060599183 - 0.018910076
269 BD*(1)C1-H14 0.012568041 - 0.396694210
270 BD*(1)C1-H15 0.012568041 - 0.396694210
271 BD*(1)C2-C3 0.025318424 - 0.556163505
272 BD*(1)C2-C7 0.025370188 - 0.556064730
273 BD*(2)C2-C7 0.366565487 - 0.022896150
274 BD*(1)C3-C4 0.014805713 - 0.566874295
275 BD*(2)C3-C4 0.314651064 - 0.023284150
276 BD*(1)C3-H12 0.013810037 - 0.430850929
277 BD*(1)C4-C5 0.016139393 - 0.564072808
278 BD*(1)C4-H11 0.013664735 - 0.434026017
279 BD*(1)C5-C6 0.016139670 - 0.564072163
280 BD*(2)C5-C6 0.327893970 - 0.022503604
281 BD*(1)C5-H10 0.013673301 - 0.436228602
282 BD*(1)C6-C7 0.014805711 - 0.566873692
283 BD*(1)C6-H9 0.013665738 - 0.434025245
284 BD*(1)C7-H8 0.013810387 - 0.430850677

Quote

THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986